PubChemLite - 441783-40-0 (C23H22N4O3S)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(S1)C2C(=C(N(C3=C2C(=O)CCC3)C4=C(C=CC(=C4)[N+](=O)[O-])C)N)C#N

InChI

InChI=1S/C23H22N4O3S/c1-3-15-9-10-20(31-15)21-16(12-24)23(25)26(17-5-4-6-19(28)22(17)21)18-11-14(27(29)30)8-7-13(18)2/h7-11,21H,3-6,25H2,1-2H3

InChIKey

XTAVXPMEORKVDD-UHFFFAOYSA-N

Compound name

2-amino-4-(5-ethylthiophen-2-yl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	435.14855	215.2
[M+Na]+	457.13049	223.6
[M-H]-	433.13399	221.9
[M+NH4]+	452.17509	224.0
[M+K]+	473.10443	210.9
[M+H-H2O]+	417.13853	204.0
[M+HCOO]-	479.13947	225.5
[M+CH3COO]-	493.15512	234.6
[M+Na-2H]-	455.11594	211.9
[M]+	434.14072	207.9
[M]-	434.14182	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.14855

215.2

[M+Na]+

457.13049

223.6

[M-H]-

433.13399

221.9

[M+NH4]+

452.17509

224.0

[M+K]+

473.10443

210.9

[M+H-H2O]+

417.13853

204.0

[M+HCOO]-

479.13947

225.5

[M+CH3COO]-

493.15512

234.6

[M+Na-2H]-

455.11594

211.9

[M]+

434.14072

207.9

[M]-

434.14182

207.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

441783-40-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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